ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7705050

Chemical ID:

7705050

Name [?]:

None

SMILES [?]:

c1ccc2c(c1)nc(o2)NCCCCNc3nc4ccccc4o3

InChi [?]:

InChI=1/C18H18N4O2/c1-3-9-15-13(7-1)21-17(23-15)19-11-5-6-12-20-18-22-14-8-2-4-10-16(14)24-18/h1-4,7-10H,5-6,11-12H2,(H,19,21)(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,20,2,21,12,13,6,19,3,22,11,14,5,18,4,23,8,16,10,15,7,17,9,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/gE:(1,2)/rA:24nCCCCCCNCONCCCCNCNCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s12;s13;s14;s15;d16;s17;s18;d19;s20;d21;d18s22;s16s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₄O₂
All Atoms:	42
Heavy Atoms:	24
Chiral Atoms:	None

ZAP Information [?]

Total:	11.3619
Area:	562.056
Solvation:	-2.68946
Coulombic:	-56.3937

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.2
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value